1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide

C26H35ClN8O — CID 171990750

About 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide

1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide (PubChem CID 171990750) has the molecular formula C26H35ClN8O and a molecular weight of 511.07 g/mol. Its IUPAC name is 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide
• PubChem CID: 171990750
• Molecular Formula: C26H35ClN8O
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.26
• IUPAC Name: 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide
• SMILES: CC1CN(c2ncc(Cl)c(N3CCC(C(=O)NC(C)(C)c4cnc5ccccn45)CC3)n2)CCN1C
• InChI: InChI=1S/C26H35ClN8O/c1-18-17-34(14-13-32(18)4)25-29-15-20(27)23(30-25)33-11-8-19(9-12-33)24(36)31-26(2,3)21-16-28-22-7-5-6-10-35(21)22/h5-7,10,15-16,18-19H,8-9,11-14,17H2,1-4H3,(H,31,36)
• InChIKey: BDVBFPDCAJWENX-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 81.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide (CID 171990750) is 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide is CC1CN(c2ncc(Cl)c(N3CCC(C(=O)NC(C)(C)c4cnc5ccccn45)CC3)n2)CCN1C.

What is the InChIKey of 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide?

The InChIKey is BDVBFPDCAJWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN8O/c1-18-17-34(14-13-32(18)4)25-29-15-20(27)23(30-25)33-11-8-19(9-12-33)24(36)31-26(2,3)21-16-28-22-7-5-6-10-35(21)22/h5-7,10,15-16,18-19H,8-9,11-14,17H2,1-4H3,(H,31,36).

What are the key properties of 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide?

1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide has a molecular weight of 511.07 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 171990750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).